3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide

C22H21N5O4 — CID 47780301

IUPAC3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide
SMILESCc1cccc(Oc2ccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)cc2)c1
InChIInChI=1S/C22H21N5O4/c1-13-4-3-5-16(12-13)31-15-8-6-14(7-9-15)23-18(28)11-10-17-24-19-20(25-17)27(2)22(30)26-21(19)29/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H,24,25)(H,26,29,30)
InChIKeyKESGQKPOFVIAIL-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.62
Rot. Bonds6

About 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide

3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide (PubChem CID 47780301) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide
PubChem CID47780301
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide
SMILESCc1cccc(Oc2ccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)cc2)c1
InChIInChI=1S/C22H21N5O4/c1-13-4-3-5-16(12-13)31-15-8-6-14(7-9-15)23-18(28)11-10-17-24-19-20(25-17)27(2)22(30)26-21(19)29/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H,24,25)(H,26,29,30)
InChIKeyKESGQKPOFVIAIL-UHFFFAOYSA-N
XLogP2.62
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide?
The IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide (CID 47780301) is 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide.
What is the SMILES notation for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide?
The canonical SMILES for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide is Cc1cccc(Oc2ccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)cc2)c1.
What is the InChIKey of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide?
The InChIKey is KESGQKPOFVIAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-4-3-5-16(12-13)31-15-8-6-14(7-9-15)23-18(28)11-10-17-24-19-20(25-17)27(2)22(30)26-21(19)29/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H,24,25)(H,26,29,30).
What are the key properties of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide?
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide has a molecular weight of 419.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide is sourced from PubChem (CID 47780301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).